5-(2,5-dichlorophenoxy)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2,2-dimethylpentanamide

C18H25Cl2FN2O2 — CID 142457530

IUPAC5-(2,5-dichlorophenoxy)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2,2-dimethylpentanamide
SMILESCC(C)(CCCOc1cc(Cl)ccc1Cl)C(=O)N[C@@H]1CCNC[C@H]1F
InChIInChI=1S/C18H25Cl2FN2O2/c1-18(2,17(24)23-15-6-8-22-11-14(15)21)7-3-9-25-16-10-12(19)4-5-13(16)20/h4-5,10,14-15,22H,3,6-9,11H2,1-2H3,(H,23,24)/t14-,15-/m1/s1
InChIKeyBGGFOCUCQPCHJX-HUUCEWRRSA-N
MW391.31 g/mol
LogP3.99
Rot. Bonds7

About 5-(2,5-dichlorophenoxy)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2,2-dimethylpentanamide

5-(2,5-dichlorophenoxy)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2,2-dimethylpentanamide (PubChem CID 142457530) has the molecular formula C18H25Cl2FN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 5-(2,5-dichlorophenoxy)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2,2-dimethylpentanamide.

Molecular Properties

Compound Name5-(2,5-dichlorophenoxy)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2,2-dimethylpentanamide
PubChem CID142457530
Molecular FormulaC18H25Cl2FN2O2
Molecular Weight391.31 g/mol
Exact Mass390.13
IUPAC Name5-(2,5-dichlorophenoxy)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2,2-dimethylpentanamide
SMILESCC(C)(CCCOc1cc(Cl)ccc1Cl)C(=O)N[C@@H]1CCNC[C@H]1F
InChIInChI=1S/C18H25Cl2FN2O2/c1-18(2,17(24)23-15-6-8-22-11-14(15)21)7-3-9-25-16-10-12(19)4-5-13(16)20/h4-5,10,14-15,22H,3,6-9,11H2,1-2H3,(H,23,24)/t14-,15-/m1/s1
InChIKeyBGGFOCUCQPCHJX-HUUCEWRRSA-N
XLogP3.99
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dichlorophenoxy)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2,2-dimethylpentanamide?
The IUPAC name of 5-(2,5-dichlorophenoxy)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2,2-dimethylpentanamide (CID 142457530) is 5-(2,5-dichlorophenoxy)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2,2-dimethylpentanamide.
What is the SMILES notation for 5-(2,5-dichlorophenoxy)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2,2-dimethylpentanamide?
The canonical SMILES for 5-(2,5-dichlorophenoxy)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2,2-dimethylpentanamide is CC(C)(CCCOc1cc(Cl)ccc1Cl)C(=O)N[C@@H]1CCNC[C@H]1F.
What is the InChIKey of 5-(2,5-dichlorophenoxy)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2,2-dimethylpentanamide?
The InChIKey is BGGFOCUCQPCHJX-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H25Cl2FN2O2/c1-18(2,17(24)23-15-6-8-22-11-14(15)21)7-3-9-25-16-10-12(19)4-5-13(16)20/h4-5,10,14-15,22H,3,6-9,11H2,1-2H3,(H,23,24)/t14-,15-/m1/s1.
What are the key properties of 5-(2,5-dichlorophenoxy)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2,2-dimethylpentanamide?
5-(2,5-dichlorophenoxy)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2,2-dimethylpentanamide has a molecular weight of 391.31 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dichlorophenoxy)-N-[(3R,4R)-3-fluoropiperidin-4-yl]-2,2-dimethylpentanamide is sourced from PubChem (CID 142457530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).